3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 228226
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-15(3)16(14(2)23-25)9-10-21(26)24-12-11-18-17-7-5-6-8-19(17)22-20(18)13-24/h5-8,22H,4,9-13H2,1-3H3
• InChIKey: XYDOSULRSMGCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

登记号

• PubChem SID: 164284136
• PubChem CID: 71755341

理论计算性质

• Acid pKa: 15.368794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5923376
• LogD (pH = 7.4): 2.5946667
• Log P: 2.5946965
• 摩尔折射率: 115.8616 cm^3
• 极化性: 40.59733 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds